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BioLiP

PDB CCD ID: XH0
Number of entries in BioLiP: 1
Chemical formula: C23 H28 F3 N7 O4 S3
InChI: InChI=1S/C23H28F3N7O4S3/c1-15-29-31-33(30-15)14-18-12-19(23(24,25)26)4-2-17(18)3-5-20(34)32-9-6-16(7-10-32)8-11-39(35)22-28-13-21(38-22)40(27,36)37/h2,4,12-13,16H,3,5-11,14H2,1H3,(H2,27,36,37)/t39-/m1/s1
InChIKey: FMZIUIFYMJWAEE-LDLOPFEMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)CC[S@@](=O)c4sc(cn4)[S](N)(=O)=O)C(F)(F)F)n1
ACDLabs 12.01O=S(N)(=O)c1cnc(s1)S(=O)CCC1CCN(CC1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CCS(=O)c4ncc(s4)S(=O)(=O)N)C(F)(F)F
CACTVS 3.385Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)CC[S](=O)c4sc(cn4)[S](N)(=O)=O)C(F)(F)F)n1
OpenEye OEToolkits 2.0.7Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CC[S@@](=O)c4ncc(s4)S(=O)(=O)N)C(F)(F)F
Name:2-{(R)-2-[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]ethanesulfinyl}-1,3-thiazole-5-sulfonamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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